SCHEMBL968122

SCHEMBL968122

NNC(=O)c1nc(N2CCCCS2(O)O)c2cccnc2c1O

nearest known ligand 0.64

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CALCA P06881 7/20 0.64
TP53 P04637 2/20 0.38
ALOX15 P16050 2/20 0.38
COMT P21964 3/20 0.35
NPC1 O15118 2/20 0.35
KDM4E B2RXH2 2/20 0.35
HTT P42858 2/20 0.35
L3MBTL1 Q9Y468 2/20 0.35
METAP2 P50579 1/20 0.35
LMNA P02545 1/20 0.35
CYP1A2 P05177 1/20 0.35
HSP90AA1 P07900 1/20 0.35
CYP2D6 P10635 1/20 0.35
ALOX12 P18054 1/20 0.35
CYP2C19 P33261 1/20 0.35
MPI P34949 1/20 0.35
RAB9A P51151 1/20 0.35
ATM Q13315 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
NPSR1 Q6W5P4 1/20 0.35

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL968119 0.90 CALCA (0.78) CALCATP53ALOX15COMTNPC1
SCHEMBL4769035 0.87 CALCA (0.60) CALCATP53ALOX15COMTNPC1
SCHEMBL4067974 0.86 CALCA (0.56) CALCATP53ALOX15COMTKDM4E
SCHEMBL4063925 0.85 CALCA (0.84) CALCATP53
SCHEMBL6046600 0.84 CALCA (0.84) CALCACOMTEGLN1
SCHEMBL7258799 0.84 CALCA (0.56) CALCATP53ALOX15COMTNPC1
SCHEMBL7257882 0.83 CALCA (0.68) CALCAEGLN1
SCHEMBL7258667 0.83 CALCA (0.65) CALCATP53ALOX15NPC1KDM4E
SCHEMBL7263617 0.83 CALCA (0.67) CALCA
SCHEMBL7262571 0.82 CALCA (0.53) CALCATP53ALOX15COMTKDM4E

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110003794-A1 Naphthyridine Integrase Inhibitors GSK LLC 2011-01-06 US disclosed
US-7812016-B2 Naphthyridine integrase inhibitors SMITHKLINE BEECHAM CORPORATION (US) 2010-10-12 US disclosed
EP-1622615-A4 NAPHTHYRIDINE INTEGRASE INHIBITORS SMITHKLINE BEECHAM CORP (US) 2009-02-18 EP disclosed
US-20070142365-A1 Naphthyridine integrase inhibitors GSK LLC 2007-06-21 US disclosed
EP-1622615-A2 NAPHTHYRIDINE INTEGRASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2006-02-08 EP disclosed
WO-2004101512-A2 NAPHTHYRIDINE INTEGRASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2004-11-25 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20110003794-A1 Naphthyridine Integrase Inhibitors PCNA, SAMHD1, NTPCR CALCA 4461/4885TP53 1946/4885ALOX15 3928/4885
US-20070142365-A1 Naphthyridine integrase inhibitors PCNA, SAMHD1, NTPCR CALCA 4461/4885TP53 1946/4885ALOX15 3928/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.